#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:33:51 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289427 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/05/1570546.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1570546
loop_
_publ_author_name
'Okumatsu, Daichi'
'Kiyokawa, Kensuke'
'Bao Nguyen, Linh Tran'
'Abe, Manabu'
'Minakata, Satoshi'
_publ_section_title
;
 Photoexcitation of (diarylmethylene)amino benziodoxolones for
 alkylamination of styrene derivatives with carboxylic acids.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              1068
_journal_page_last               1076
_journal_paper_doi               10.1039/d3sc06090j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C32 H33 N3'
_chemical_formula_sum            'C32 H33 N3'
_chemical_formula_weight         459.61
_chemical_name_systematic
N-(2-(1-methylcyclohexyl)-1,1-di(pyridin-2-yl)ethyl)-1,1-diphenylmethanimine
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2023-08-04 deposited with the CCDC.	2023-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                107.1090(10)
_cell_angle_beta                 95.8940(10)
_cell_angle_gamma                102.6390(10)
_cell_formula_units_Z            4
_cell_length_a                   10.3382(2)
_cell_length_b                   15.2358(2)
_cell_length_c                   17.3918(2)
_cell_measurement_reflns_used    18485
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      77.5030
_cell_measurement_theta_min      3.4270
_cell_volume                     2513.40(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1029869000
_diffrn_orient_matrix_UB_12      0.0352397000
_diffrn_orient_matrix_UB_13      0.0510285000
_diffrn_orient_matrix_UB_21      -0.1034278000
_diffrn_orient_matrix_UB_22      -0.0970302000
_diffrn_orient_matrix_UB_23      -0.0417682000
_diffrn_orient_matrix_UB_31      0.0528395000
_diffrn_orient_matrix_UB_32      -0.0368882000
_diffrn_orient_matrix_UB_33      0.0672767000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33725
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.570
_diffrn_reflns_theta_min         3.145
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80920
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         10284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0447P)²+0.6308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1058
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8723
_reflns_number_total             10284
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06090j2.cif
_cod_data_source_block           OD_20230722
_cod_depositor_comments
'Adding full bibliography for 1570544--1570546.cif.'
_cod_database_code               1570546
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     OD_20230722
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.951
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B), C25(H25A,H25B), C31(H31A,H31B), C27(H27A,H27B), C63(H63A,
 H63B), C30(H30A,H30B), C59(H59A,H59B), C62(H62A,H62B), C28(H28A,H28B),
 C29(H29A,H29B), C61(H61A,H61B), C60(H60A,H60B)
2.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C9(H9), C41(H41), C39(H39), C7(H7), C36(H36), C45(H45), C48(H48),
 C53(H53), C21(H21), C13(H13), C38(H38), C3(H3), C51(H51), C22(H22), C16(H16),
 C37(H37), C19(H19), C12(H12), C6(H6), C56(H56), C44(H44), C49(H49), C18(H18),
 C17(H17), C4(H4), C42(H42), C10(H10), C5(H5), C50(H50), C24(H24), C23(H23),
 C11(H11), C43(H43), C54(H54), C55(H55)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C64(H64A,H64B,H64C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_full_max 1.591
_oxdiff_exptl_absorpt_empirical_full_min 0.787
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.75394(9) 0.62893(7) 0.90940(6) 0.01727(19) Uani 1 1 d . . . . .
N4 N 0.17156(10) 0.81195(7) 0.54059(6) 0.01762(19) Uani 1 1 d . . . . .
N5 N 0.16094(10) 0.69225(7) 0.69445(6) 0.0208(2) Uani 1 1 d . . . . .
N2 N 0.78247(11) 0.77558(7) 0.77625(6) 0.0226(2) Uani 1 1 d . . . . .
N3 N 0.62367(10) 0.54635(7) 0.73672(6) 0.0204(2) Uani 1 1 d . . . . .
N6 N -0.00227(11) 0.62235(7) 0.50035(6) 0.0227(2) Uani 1 1 d . . . . .
C1 C 0.75686(11) 0.55128(8) 0.92263(7) 0.0172(2) Uani 1 1 d . . . . .
C34 C 0.19506(12) 0.87087(8) 0.43005(7) 0.0184(2) Uani 1 1 d . . . . .
C8 C 0.80938(12) 0.47216(8) 0.87279(7) 0.0182(2) Uani 1 1 d . . . . .
C33 C 0.10891(12) 0.82806(8) 0.48114(6) 0.0174(2) Uani 1 1 d . . . . .
C57 C 0.08044(11) 0.85842(8) 0.66899(6) 0.0169(2) Uani 1 1 d . . . . .
H57A H 0.009814 0.880338 0.642794 0.020 Uiso 1 1 calc R U . . .
H57B H 0.040043 0.830454 0.708453 0.020 Uiso 1 1 calc R U . . .
C15 C 0.74378(11) 0.73903(8) 0.83417(7) 0.0180(2) Uani 1 1 d . . . . .
C52 C -0.02146(12) 0.69477(8) 0.56027(7) 0.0177(2) Uani 1 1 d . . . . .
C20 C 0.75821(11) 0.57741(8) 0.75881(7) 0.0171(2) Uani 1 1 d . . . . .
C2 C 0.70640(11) 0.53813(8) 0.99753(7) 0.0186(2) Uani 1 1 d . . . . .
C40 C -0.04052(12) 0.81201(8) 0.45661(7) 0.0186(2) Uani 1 1 d . . . . .
C14 C 0.80548(11) 0.65815(8) 0.84221(6) 0.0169(2) Uani 1 1 d . . . . .
C25 C 0.96179(11) 0.69498(8) 0.86201(7) 0.0174(2) Uani 1 1 d . . . . .
H25A H 0.997010 0.639585 0.862091 0.021 Uiso 1 1 calc R U . . .
H25B H 0.989746 0.713802 0.815128 0.021 Uiso 1 1 calc R U . . .
C58 C 0.19342(11) 0.94896(8) 0.72003(7) 0.0179(2) Uani 1 1 d . . . . .
C47 C 0.20682(11) 0.73110(8) 0.63933(7) 0.0176(2) Uani 1 1 d . . . . .
C35 C 0.13921(12) 0.90062(8) 0.36861(7) 0.0200(2) Uani 1 1 d . . . . .
H35 H 0.044483 0.891686 0.357400 0.024 Uiso 1 1 calc R U . . .
C46 C 0.10803(11) 0.77527(8) 0.60094(6) 0.0172(2) Uani 1 1 d . . . . .
C9 C 0.94559(12) 0.47590(9) 0.88874(7) 0.0212(2) Uani 1 1 d . . . . .
H9 H 1.004715 0.528037 0.931389 0.025 Uiso 1 1 calc R U . . .
C41 C -0.11256(12) 0.73307(9) 0.38979(7) 0.0218(2) Uani 1 1 d . . . . .
H41 H -0.067434 0.689024 0.361279 0.026 Uiso 1 1 calc R U . . .
C39 C 0.33466(12) 0.88429(9) 0.44483(7) 0.0217(2) Uani 1 1 d . . . . .
H39 H 0.374458 0.863978 0.485968 0.026 Uiso 1 1 calc R U . . .
C7 C 0.69103(12) 0.45201(9) 1.01330(7) 0.0228(2) Uani 1 1 d . . . . .
H7 H 0.713919 0.400391 0.976369 0.027 Uiso 1 1 calc R U . . .
C36 C 0.22081(13) 0.94318(9) 0.32364(7) 0.0229(2) Uani 1 1 d . . . . .
H36 H 0.181490 0.962885 0.281935 0.027 Uiso 1 1 calc R U . . .
C45 C -0.10815(12) 0.87745(9) 0.49573(7) 0.0216(2) Uani 1 1 d . . . . .
H45 H -0.059660 0.932847 0.539562 0.026 Uiso 1 1 calc R U . . .
C26 C 1.03848(12) 0.77780(8) 0.94064(7) 0.0191(2) Uani 1 1 d . . . . .
C48 C 0.33427(12) 0.73198(9) 0.61974(7) 0.0224(2) Uani 1 1 d . . . . .
H48 H 0.363510 0.758306 0.579329 0.027 Uiso 1 1 calc R U . . .
C53 C -0.14669(12) 0.69584(9) 0.58191(7) 0.0230(2) Uani 1 1 d . . . . .
H53 H -0.156771 0.746871 0.625898 0.028 Uiso 1 1 calc R U . . .
C21 C 0.84452(12) 0.53954(9) 0.71003(7) 0.0211(2) Uani 1 1 d . . . . .
H21 H 0.939357 0.564972 0.725732 0.025 Uiso 1 1 calc R U . . .
C31 C 1.00250(12) 0.76117(9) 1.01998(7) 0.0222(2) Uani 1 1 d . . . . .
H31A H 0.909227 0.765966 1.023703 0.027 Uiso 1 1 calc R U . . .
H31B H 1.005391 0.695890 1.017491 0.027 Uiso 1 1 calc R U . . .
C13 C 0.72257(13) 0.39300(9) 0.81261(7) 0.0225(2) Uani 1 1 d . . . . .
H13 H 0.628845 0.388483 0.802882 0.027 Uiso 1 1 calc R U . . .
C38 C 0.41569(13) 0.92696(9) 0.40004(7) 0.0243(3) Uani 1 1 d . . . . .
H38 H 0.510448 0.935803 0.410762 0.029 Uiso 1 1 calc R U . . .
C3 C 0.67493(12) 0.61355(9) 1.05398(7) 0.0221(2) Uani 1 1 d . . . . .
H3 H 0.685347 0.672847 1.044578 0.027 Uiso 1 1 calc R U . . .
C51 C 0.24295(13) 0.65471(9) 0.73219(7) 0.0238(2) Uani 1 1 d . . . . .
H51 H 0.210461 0.626741 0.770980 0.029 Uiso 1 1 calc R U . . .
C27 C 1.18858(12) 0.77941(9) 0.94046(7) 0.0223(2) Uani 1 1 d . . . . .
H27A H 1.198426 0.714499 0.933664 0.027 Uiso 1 1 calc R U . . .
H27B H 1.215322 0.796327 0.892537 0.027 Uiso 1 1 calc R U . . .
C22 C 0.78997(13) 0.46413(9) 0.63815(7) 0.0246(3) Uani 1 1 d . . . . .
H22 H 0.846981 0.436294 0.604576 0.029 Uiso 1 1 calc R U . . .
C16 C 0.65562(12) 0.77266(9) 0.88371(7) 0.0223(2) Uani 1 1 d . . . . .
H16 H 0.626515 0.743509 0.922504 0.027 Uiso 1 1 calc R U . . .
C37 C 0.35869(13) 0.95686(9) 0.33944(7) 0.0250(3) Uani 1 1 d . . . . .
H37 H 0.414370 0.986529 0.309120 0.030 Uiso 1 1 calc R U . . .
C19 C 0.73774(14) 0.84930(9) 0.76925(8) 0.0264(3) Uani 1 1 d . . . . .
H19 H 0.765085 0.875613 0.728475 0.032 Uiso 1 1 calc R U . . .
C12 C 0.77260(14) 0.32061(9) 0.76675(7) 0.0268(3) Uani 1 1 d . . . . .
H12 H 0.713268 0.267168 0.725418 0.032 Uiso 1 1 calc R U . . .
C6 C 0.64251(13) 0.44112(10) 1.08258(8) 0.0265(3) Uani 1 1 d . . . . .
H6 H 0.630899 0.381788 1.092034 0.032 Uiso 1 1 calc R U . . .
C63 C 0.11906(12) 1.01955(9) 0.76683(8) 0.0239(3) Uani 1 1 d . . . . .
H63A H 0.064149 1.037483 0.726803 0.029 Uiso 1 1 calc R U . . .
H63B H 0.056630 0.987013 0.795408 0.029 Uiso 1 1 calc R U . . .
C56 C -0.11003(14) 0.55029(9) 0.45960(8) 0.0259(3) Uani 1 1 d . . . . .
H56 H -0.097102 0.498508 0.417515 0.031 Uiso 1 1 calc R U . . .
C30 C 1.09791(13) 0.83248(9) 1.09721(7) 0.0261(3) Uani 1 1 d . . . . .
H30A H 1.089623 0.897449 1.102614 0.031 Uiso 1 1 calc R U . . .
H30B H 1.071669 0.817219 1.145903 0.031 Uiso 1 1 calc R U . . .
C44 C -0.24544(13) 0.86239(10) 0.47124(8) 0.0273(3) Uani 1 1 d . . . . .
H44 H -0.290746 0.906705 0.499099 0.033 Uiso 1 1 calc R U . . .
C49 C 0.41781(13) 0.69355(9) 0.66053(8) 0.0267(3) Uani 1 1 d . . . . .
H49 H 0.505788 0.694318 0.648935 0.032 Uiso 1 1 calc R U . . .
C18 C 0.65405(14) 0.88968(9) 0.81774(8) 0.0282(3) Uani 1 1 d . . . . .
H18 H 0.626985 0.943304 0.811594 0.034 Uiso 1 1 calc R U . . .
C17 C 0.61110(14) 0.84950(10) 0.87538(8) 0.0278(3) Uani 1 1 d . . . . .
H17 H 0.551797 0.874202 0.908897 0.033 Uiso 1 1 calc R U . . .
C4 C 0.62859(13) 0.60261(10) 1.12365(8) 0.0260(3) Uani 1 1 d . . . . .
H4 H 0.608753 0.654700 1.161866 0.031 Uiso 1 1 calc R U . . .
C42 C -0.24939(13) 0.71889(10) 0.36506(8) 0.0272(3) Uani 1 1 d . . . . .
H42 H -0.297582 0.665125 0.319680 0.033 Uiso 1 1 calc R U . . .
C10 C 0.99565(13) 0.40367(9) 0.84255(8) 0.0261(3) Uani 1 1 d . . . . .
H10 H 1.089012 0.407256 0.852931 0.031 Uiso 1 1 calc R U . . .
C5 C 0.61105(13) 0.51617(10) 1.13784(8) 0.0270(3) Uani 1 1 d . . . . .
H5 H 0.577758 0.508534 1.185037 0.032 Uiso 1 1 calc R U . . .
C59 C 0.28728(13) 0.92858(9) 0.78368(7) 0.0250(3) Uani 1 1 d . . . . .
H59A H 0.231543 0.891106 0.811991 0.030 Uiso 1 1 calc R U . . .
H59B H 0.343260 0.889247 0.754847 0.030 Uiso 1 1 calc R U . . .
C50 C 0.37211(13) 0.65423(9) 0.71805(8) 0.0263(3) Uani 1 1 d . . . . .
H50 H 0.427463 0.627782 0.746895 0.032 Uiso 1 1 calc R U . . .
C24 C 0.57314(13) 0.47447(9) 0.66662(7) 0.0238(3) Uani 1 1 d . . . . .
H24 H 0.477975 0.452566 0.650540 0.029 Uiso 1 1 calc R U . . .
C62 C 0.21236(13) 1.11040(9) 0.82957(8) 0.0281(3) Uani 1 1 d . . . . .
H62A H 0.269201 1.146903 0.801040 0.034 Uiso 1 1 calc R U . . .
H62B H 0.157600 1.150668 0.858586 0.034 Uiso 1 1 calc R U . . .
C28 C 1.28546(13) 0.84871(10) 1.01749(8) 0.0270(3) Uani 1 1 d . . . . .
H28A H 1.377921 0.841770 1.014205 0.032 Uiso 1 1 calc R U . . .
H28B H 1.285853 0.914823 1.021018 0.032 Uiso 1 1 calc R U . . .
C23 C 0.65147(14) 0.43014(9) 0.61616(7) 0.0262(3) Uani 1 1 d . . . . .
H23 H 0.611192 0.377910 0.567840 0.031 Uiso 1 1 calc R U . . .
C11 C 0.90922(14) 0.32660(9) 0.78147(8) 0.0278(3) Uani 1 1 d . . . . .
H11 H 0.943587 0.277690 0.749562 0.033 Uiso 1 1 calc R U . . .
C29 C 1.24371(13) 0.82966(10) 1.09380(8) 0.0280(3) Uani 1 1 d . . . . .
H29A H 1.303361 0.878186 1.143056 0.034 Uiso 1 1 calc R U . . .
H29B H 1.253898 0.766439 1.093481 0.034 Uiso 1 1 calc R U . . .
C32 C 1.01678(13) 0.87366(9) 0.93794(8) 0.0260(3) Uani 1 1 d . . . . .
H32A H 1.029498 0.880254 0.884648 0.039 Uiso 1 1 calc R U . . .
H32B H 1.081911 0.925684 0.981270 0.039 Uiso 1 1 calc R U . . .
H32C H 0.925096 0.876097 0.946173 0.039 Uiso 1 1 calc R U . . .
C43 C -0.31671(13) 0.78284(10) 0.40622(9) 0.0302(3) Uani 1 1 d . . . . .
H43 H -0.410943 0.772079 0.389887 0.036 Uiso 1 1 calc R U . . .
C61 C 0.30193(14) 1.08634(10) 0.89115(8) 0.0301(3) Uani 1 1 d . . . . .
H61A H 0.245667 1.056355 0.924048 0.036 Uiso 1 1 calc R U . . .
H61B H 0.365718 1.145522 0.928774 0.036 Uiso 1 1 calc R U . . .
C64 C 0.27503(15) 0.99414(10) 0.66636(8) 0.0316(3) Uani 1 1 d . . . . .
H64A H 0.325851 0.951044 0.638303 0.047 Uiso 1 1 calc R U . . .
H64B H 0.337741 1.054606 0.700626 0.047 Uiso 1 1 calc R U . . .
H64C H 0.213749 1.005700 0.625791 0.047 Uiso 1 1 calc R U . . .
C60 C 0.38040(14) 1.01876(10) 0.84782(8) 0.0317(3) Uani 1 1 d . . . . .
H60A H 0.432717 1.000518 0.888765 0.038 Uiso 1 1 calc R U . . .
H60B H 0.444966 1.051990 0.820763 0.038 Uiso 1 1 calc R U . . .
C54 C -0.25676(13) 0.62101(10) 0.53810(8) 0.0287(3) Uani 1 1 d . . . . .
H54 H -0.343882 0.620549 0.551113 0.034 Uiso 1 1 calc R U . . .
C55 C -0.23864(14) 0.54709(9) 0.47534(8) 0.0284(3) Uani 1 1 d . . . . .
H55 H -0.312767 0.495450 0.443871 0.034 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C14 125.39(10) . . ?
C33 N4 C46 125.28(10) . . ?
C51 N5 C47 117.87(11) . . ?
C19 N2 C15 117.62(11) . . ?
C24 N3 C20 117.79(10) . . ?
C56 N6 C52 117.70(11) . . ?
N1 C1 C8 127.19(10) . . ?
N1 C1 C2 116.75(10) . . ?
C2 C1 C8 116.03(10) . . ?
C35 C34 C33 121.38(11) . . ?
C35 C34 C39 118.39(11) . . ?
C39 C34 C33 120.21(10) . . ?
C9 C8 C1 119.83(10) . . ?
C9 C8 C13 119.19(11) . . ?
C13 C8 C1 120.94(11) . . ?
N4 C33 C34 116.13(10) . . ?
N4 C33 C40 128.40(10) . . ?
C34 C33 C40 115.46(9) . . ?
H57A C57 H57B 106.6 . . ?
C58 C57 H57A 106.7 . . ?
C58 C57 H57B 106.7 . . ?
C58 C57 C46 122.43(9) . . ?
C46 C57 H57A 106.7 . . ?
C46 C57 H57B 106.7 . . ?
N2 C15 C14 114.89(10) . . ?
N2 C15 C16 122.33(11) . . ?
C16 C15 C14 122.78(10) . . ?
N6 C52 C46 113.36(10) . . ?
N6 C52 C53 122.43(11) . . ?
C53 C52 C46 124.21(10) . . ?
N3 C20 C14 113.45(10) . . ?
N3 C20 C21 122.13(11) . . ?
C21 C20 C14 124.43(10) . . ?
C7 C2 C1 121.65(10) . . ?
C7 C2 C3 118.39(11) . . ?
C3 C2 C1 119.95(10) . . ?
C41 C40 C33 119.65(10) . . ?
C45 C40 C33 121.46(10) . . ?
C45 C40 C41 118.76(11) . . ?
N1 C14 C15 106.98(9) . . ?
N1 C14 C20 112.26(9) . . ?
N1 C14 C25 110.62(9) . . ?
C15 C14 C20 106.27(9) . . ?
C15 C14 C25 109.52(9) . . ?
C20 C14 C25 110.99(9) . . ?
C14 C25 H25A 106.6 . . ?
C14 C25 H25B 106.6 . . ?
H25A C25 H25B 106.6 . . ?
C26 C25 C14 122.76(9) . . ?
C26 C25 H25A 106.6 . . ?
C26 C25 H25B 106.6 . . ?
C63 C58 C57 105.13(9) . . ?
C59 C58 C57 111.67(9) . . ?
C59 C58 C63 107.83(9) . . ?
C64 C58 C57 112.48(9) . . ?
C64 C58 C63 108.86(10) . . ?
C64 C58 C59 110.58(10) . . ?
N5 C47 C46 114.46(10) . . ?
N5 C47 C48 122.26(11) . . ?
C48 C47 C46 123.27(10) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.76(11) . . ?
C36 C35 H35 119.6 . . ?
N4 C46 C57 109.91(9) . . ?
N4 C46 C52 111.76(9) . . ?
N4 C46 C47 107.64(9) . . ?
C52 C46 C57 111.54(9) . . ?
C47 C46 C57 109.42(9) . . ?
C47 C46 C52 106.43(9) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.38(11) . . ?
C10 C9 H9 119.8 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.28(12) . . ?
C42 C41 H41 119.9 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.69(11) . . ?
C38 C39 H39 119.7 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.63(12) . . ?
C6 C7 H7 119.7 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.24(11) . . ?
C37 C36 H36 119.9 . . ?
C40 C45 H45 119.7 . . ?
C44 C45 C40 120.66(11) . . ?
C44 C45 H45 119.7 . . ?
C31 C26 C25 113.33(9) . . ?
C31 C26 C27 107.83(9) . . ?
C27 C26 C25 104.40(9) . . ?
C32 C26 C25 111.45(9) . . ?
C32 C26 C31 110.00(10) . . ?
C32 C26 C27 109.58(10) . . ?
C47 C48 H48 120.7 . . ?
C49 C48 C47 118.62(11) . . ?
C49 C48 H48 120.7 . . ?
C52 C53 H53 120.7 . . ?
C54 C53 C52 118.67(12) . . ?
C54 C53 H53 120.7 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.07(11) . . ?
C22 C21 H21 120.5 . . ?
C26 C31 H31A 109.0 . . ?
C26 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C30 C31 C26 113.01(10) . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.32(12) . . ?
C12 C13 H13 119.8 . . ?
C39 C38 H38 119.9 . . ?
C39 C38 C37 120.26(12) . . ?
C37 C38 H38 119.9 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.64(12) . . ?
C4 C3 H3 119.7 . . ?
N5 C51 H51 118.0 . . ?
N5 C51 C50 123.92(12) . . ?
C50 C51 H51 118.0 . . ?
C26 C27 H27A 108.6 . . ?
C26 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 C26 114.72(10) . . ?
C28 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.02(11) . . ?
C23 C22 H22 120.5 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.82(11) . . ?
C17 C16 H16 120.6 . . ?
C36 C37 C38 119.66(11) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
N2 C19 H19 118.0 . . ?
N2 C19 C18 124.06(12) . . ?
C18 C19 H19 118.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 119.92(12) . . ?
C11 C12 H12 120.0 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.44(12) . . ?
C5 C6 H6 119.8 . . ?
C58 C63 H63A 108.7 . . ?
C58 C63 H63B 108.7 . . ?
H63A C63 H63B 107.6 . . ?
C62 C63 C58 114.19(10) . . ?
C62 C63 H63A 108.7 . . ?
C62 C63 H63B 108.7 . . ?
N6 C56 H56 118.2 . . ?
N6 C56 C55 123.63(12) . . ?
C55 C56 H56 118.2 . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C29 C30 C31 111.18(10) . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C45 C44 H44 119.9 . . ?
C43 C44 C45 120.18(12) . . ?
C43 C44 H44 119.9 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.59(12) . . ?
C50 C49 H49 120.2 . . ?
C19 C18 H18 121.1 . . ?
C17 C18 C19 117.89(12) . . ?
C17 C18 H18 121.1 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.21(12) . . ?
C18 C17 H17 120.4 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.48(12) . . ?
C5 C4 H4 119.8 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.46(12) . . ?
C43 C42 H42 119.8 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.94(12) . . ?
C11 C10 H10 120.0 . . ?
C6 C5 C4 119.40(11) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C58 C59 H59A 108.8 . . ?
C58 C59 H59B 108.8 . . ?
H59A C59 H59B 107.7 . . ?
C60 C59 C58 113.66(10) . . ?
C60 C59 H59A 108.8 . . ?
C60 C59 H59B 108.8 . . ?
C51 C50 H50 121.1 . . ?
C49 C50 C51 117.71(11) . . ?
C49 C50 H50 121.1 . . ?
N3 C24 H24 118.1 . . ?
N3 C24 C23 123.85(12) . . ?
C23 C24 H24 118.1 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
C61 C62 C63 110.68(11) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 C27 110.79(10) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C22 C23 C24 118.06(11) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.18(12) . . ?
C10 C11 H11 119.9 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C28 C29 C30 110.72(10) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C44 C43 C42 119.59(12) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 C60 110.74(10) . . ?
H61A C61 H61B 108.1 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C58 C64 H64A 109.5 . . ?
C58 C64 H64B 109.5 . . ?
C58 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C59 C60 H60A 109.2 . . ?
C59 C60 H60B 109.2 . . ?
C61 C60 C59 112.03(11) . . ?
C61 C60 H60A 109.2 . . ?
C61 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.36(12) . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 118.16(12) . . ?
C56 C55 H55 120.9 . . ?
C54 C55 H55 120.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.2758(15) . ?
N1 C14 1.4757(14) . ?
N4 C33 1.2769(15) . ?
N4 C46 1.4735(14) . ?
N5 C47 1.3410(15) . ?
N5 C51 1.3402(16) . ?
N2 C15 1.3417(15) . ?
N2 C19 1.3365(17) . ?
N3 C20 1.3421(15) . ?
N3 C24 1.3386(16) . ?
N6 C52 1.3434(15) . ?
N6 C56 1.3392(17) . ?
C1 C8 1.5059(16) . ?
C1 C2 1.5022(15) . ?
C34 C33 1.5024(15) . ?
C34 C35 1.3976(16) . ?
C34 C39 1.3981(17) . ?
C8 C9 1.3922(17) . ?
C8 C13 1.3951(17) . ?
C33 C40 1.5054(16) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.5545(15) . ?
C57 C46 1.5596(15) . ?
C15 C14 1.5401(16) . ?
C15 C16 1.3934(16) . ?
C52 C46 1.5405(16) . ?
C52 C53 1.3870(17) . ?
C20 C14 1.5483(15) . ?
C20 C21 1.3935(16) . ?
C2 C7 1.3969(17) . ?
C2 C3 1.3985(17) . ?
C40 C41 1.3999(17) . ?
C40 C45 1.3963(17) . ?
C14 C25 1.5556(16) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.5541(15) . ?
C58 C63 1.5446(16) . ?
C58 C59 1.5416(16) . ?
C58 C64 1.5306(16) . ?
C47 C46 1.5385(16) . ?
C47 C48 1.3927(16) . ?
C35 H35 0.9500 . ?
C35 C36 1.3923(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.3924(17) . ?
C41 H41 0.9500 . ?
C41 C42 1.3854(18) . ?
C39 H39 0.9500 . ?
C39 C38 1.3874(17) . ?
C7 H7 0.9500 . ?
C7 C6 1.3916(17) . ?
C36 H36 0.9500 . ?
C36 C37 1.3808(18) . ?
C45 H45 0.9500 . ?
C45 C44 1.3872(18) . ?
C26 C31 1.5415(15) . ?
C26 C27 1.5469(16) . ?
C26 C32 1.5386(17) . ?
C48 H48 0.9500 . ?
C48 C49 1.3900(18) . ?
C53 H53 0.9500 . ?
C53 C54 1.3850(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.3883(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.5355(17) . ?
C13 H13 0.9500 . ?
C13 C12 1.3916(18) . ?
C38 H38 0.9500 . ?
C38 C37 1.3921(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.3887(17) . ?
C51 H51 0.9500 . ?
C51 C50 1.3835(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.5303(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.3824(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.3875(18) . ?
C37 H37 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.3841(19) . ?
C12 H12 0.9500 . ?
C12 C11 1.387(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.385(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C62 1.5322(17) . ?
C56 H56 0.9500 . ?
C56 C55 1.378(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.5241(19) . ?
C44 H44 0.9500 . ?
C44 C43 1.386(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.3815(19) . ?
C18 H18 0.9500 . ?
C18 C17 1.3822(19) . ?
C17 H17 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.387(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.3848(19) . ?
C5 H5 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.5356(17) . ?
C50 H50 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.3852(18) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C61 1.5214(19) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.5237(18) . ?
C23 H23 0.9500 . ?
C11 H11 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C43 H43 0.9500 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C60 1.5233(19) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C54 H54 0.9500 . ?
C54 C55 1.381(2) . ?
C55 H55 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C8 C9 86.61(15) . . . . ?
N1 C1 C8 C13 -95.82(15) . . . . ?
N1 C1 C2 C7 172.86(11) . . . . ?
N1 C1 C2 C3 -7.84(16) . . . . ?
N1 C14 C25 C26 -56.34(13) . . . . ?
N4 C33 C40 C41 -102.84(14) . . . . ?
N4 C33 C40 C45 81.32(16) . . . . ?
N5 C47 C46 N4 -178.38(9) . . . . ?
N5 C47 C46 C57 62.22(12) . . . . ?
N5 C47 C46 C52 -58.43(12) . . . . ?
N5 C47 C48 C49 -1.83(18) . . . . ?
N5 C51 C50 C49 -1.10(19) . . . . ?
N2 C15 C14 N1 178.80(9) . . . . ?
N2 C15 C14 C20 -61.08(12) . . . . ?
N2 C15 C14 C25 58.87(12) . . . . ?
N2 C15 C16 C17 -3.00(18) . . . . ?
N2 C19 C18 C17 -1.9(2) . . . . ?
N3 C20 C14 N1 58.89(12) . . . . ?
N3 C20 C14 C15 -57.73(12) . . . . ?
N3 C20 C14 C25 -176.73(9) . . . . ?
N3 C20 C21 C22 -3.21(17) . . . . ?
N3 C24 C23 C22 -2.15(19) . . . . ?
N6 C52 C46 N4 55.55(12) . . . . ?
N6 C52 C46 C57 179.03(9) . . . . ?
N6 C52 C46 C47 -61.70(11) . . . . ?
N6 C52 C53 C54 -2.37(18) . . . . ?
N6 C56 C55 C54 -1.88(19) . . . . ?
C1 N1 C14 C15 163.21(10) . . . . ?
C1 N1 C14 C20 47.01(14) . . . . ?
C1 N1 C14 C25 -77.57(13) . . . . ?
C1 C8 C9 C10 -179.35(11) . . . . ?
C1 C8 C13 C12 179.70(11) . . . . ?
C1 C2 C7 C6 -179.19(11) . . . . ?
C1 C2 C3 C4 -179.79(11) . . . . ?
C34 C33 C40 C41 78.84(13) . . . . ?
C34 C33 C40 C45 -97.00(12) . . . . ?
C34 C35 C36 C37 -0.19(18) . . . . ?
C34 C39 C38 C37 -0.15(19) . . . . ?
C8 C1 C2 C7 -8.95(15) . . . . ?
C8 C1 C2 C3 170.35(10) . . . . ?
C8 C9 C10 C11 -1.34(18) . . . . ?
C8 C13 C12 C11 0.70(18) . . . . ?
C33 N4 C46 C57 -82.22(13) . . . . ?
C33 N4 C46 C52 42.17(15) . . . . ?
C33 N4 C46 C47 158.69(10) . . . . ?
C33 C34 C35 C36 177.76(11) . . . . ?
C33 C34 C39 C38 -177.61(11) . . . . ?
C33 C40 C41 C42 -178.13(11) . . . . ?
C33 C40 C45 C44 178.73(11) . . . . ?
C57 C58 C63 C62 173.02(10) . . . . ?
C57 C58 C59 C60 -167.22(11) . . . . ?
C15 N2 C19 C18 -0.22(19) . . . . ?
C15 C14 C25 C26 61.33(13) . . . . ?
C15 C16 C17 C18 0.74(19) . . . . ?
C52 N6 C56 C55 0.63(18) . . . . ?
C52 C53 C54 C55 1.03(19) . . . . ?
C20 N3 C24 C23 0.46(18) . . . . ?
C20 C14 C25 C26 178.35(9) . . . . ?
C20 C21 C22 C23 1.40(18) . . . . ?
C2 C1 C8 C9 -91.36(13) . . . . ?
C2 C1 C8 C13 86.21(13) . . . . ?
C2 C7 C6 C5 -1.21(19) . . . . ?
C2 C3 C4 C5 -0.86(19) . . . . ?
C40 C41 C42 C43 0.03(18) . . . . ?
C40 C45 C44 C43 -1.38(19) . . . . ?
C14 N1 C1 C8 -1.52(18) . . . . ?
C14 N1 C1 C2 176.44(9) . . . . ?
C14 C15 C16 C17 176.27(11) . . . . ?
C14 C20 C21 C22 177.02(11) . . . . ?
C14 C25 C26 C31 54.89(14) . . . . ?
C14 C25 C26 C27 171.96(10) . . . . ?
C14 C25 C26 C32 -69.83(13) . . . . ?
C25 C26 C31 C30 168.45(10) . . . . ?
C25 C26 C27 C28 -173.64(10) . . . . ?
C58 C57 C46 N4 -55.50(13) . . . . ?
C58 C57 C46 C52 179.98(9) . . . . ?
C58 C57 C46 C47 62.49(13) . . . . ?
C58 C63 C62 C61 -56.80(15) . . . . ?
C58 C59 C60 C61 54.82(16) . . . . ?
C47 N5 C51 C50 0.44(18) . . . . ?
C47 C48 C49 C50 1.10(18) . . . . ?
C35 C34 C33 N4 -173.43(10) . . . . ?
C35 C34 C33 C40 5.11(15) . . . . ?
C35 C34 C39 C38 0.62(17) . . . . ?
C35 C36 C37 C38 0.67(19) . . . . ?
C46 N4 C33 C34 176.54(10) . . . . ?
C46 N4 C33 C40 -1.77(18) . . . . ?
C46 C57 C58 C63 169.16(10) . . . . ?
C46 C57 C58 C59 -74.17(13) . . . . ?
C46 C57 C58 C64 50.85(14) . . . . ?
C46 C52 C53 C54 177.06(11) . . . . ?
C46 C47 C48 C49 177.35(11) . . . . ?
C9 C8 C13 C12 -2.71(17) . . . . ?
C9 C10 C11 C12 -0.71(19) . . . . ?
C41 C40 C45 C44 2.86(17) . . . . ?
C41 C42 C43 C44 1.48(19) . . . . ?
C39 C34 C33 N4 4.75(16) . . . . ?
C39 C34 C33 C40 -176.72(10) . . . . ?
C39 C34 C35 C36 -0.45(17) . . . . ?
C39 C38 C37 C36 -0.50(19) . . . . ?
C7 C2 C3 C4 -0.47(18) . . . . ?
C7 C6 C5 C4 -0.14(19) . . . . ?
C45 C40 C41 C42 -2.18(17) . . . . ?
C45 C44 C43 C42 -0.81(19) . . . . ?
C26 C31 C30 C29 -57.40(14) . . . . ?
C26 C27 C28 C29 54.88(14) . . . . ?
C48 C47 C46 N4 2.38(15) . . . . ?
C48 C47 C46 C57 -117.02(12) . . . . ?
C48 C47 C46 C52 122.33(12) . . . . ?
C48 C49 C50 C51 0.27(18) . . . . ?
C53 C52 C46 N4 -123.93(12) . . . . ?
C53 C52 C46 C57 -0.44(15) . . . . ?
C53 C52 C46 C47 118.83(12) . . . . ?
C53 C54 C55 C56 0.96(19) . . . . ?
C21 C20 C14 N1 -121.33(12) . . . . ?
C21 C20 C14 C15 122.05(11) . . . . ?
C21 C20 C14 C25 3.05(15) . . . . ?
C21 C22 C23 C24 1.12(18) . . . . ?
C31 C26 C27 C28 -52.83(13) . . . . ?
C31 C30 C29 C28 56.66(14) . . . . ?
C13 C8 C9 C10 3.04(17) . . . . ?
C13 C12 C11 C10 1.03(19) . . . . ?
C3 C2 C7 C6 1.50(17) . . . . ?
C3 C4 C5 C6 1.16(19) . . . . ?
C51 N5 C47 C46 -178.18(10) . . . . ?
C51 N5 C47 C48 1.06(17) . . . . ?
C27 C26 C31 C30 53.41(13) . . . . ?
C27 C28 C29 C30 -54.90(14) . . . . ?
C16 C15 C14 N1 -0.52(15) . . . . ?
C16 C15 C14 C20 119.60(12) . . . . ?
C16 C15 C14 C25 -120.45(12) . . . . ?
C19 N2 C15 C14 -176.61(11) . . . . ?
C19 N2 C15 C16 2.72(17) . . . . ?
C19 C18 C17 C16 1.6(2) . . . . ?
C63 C58 C59 C60 -52.21(14) . . . . ?
C63 C62 C61 C60 55.26(15) . . . . ?
C56 N6 C52 C46 -177.95(10) . . . . ?
C56 N6 C52 C53 1.54(17) . . . . ?
C59 C58 C63 C62 53.75(14) . . . . ?
C24 N3 C20 C14 -177.94(10) . . . . ?
C24 N3 C20 C21 2.27(17) . . . . ?
C62 C61 C60 C59 -54.82(16) . . . . ?
C32 C26 C31 C30 -66.05(13) . . . . ?
C32 C26 C27 C28 66.89(13) . . . . ?
C64 C58 C63 C62 -66.26(13) . . . . ?
C64 C58 C59 C60 66.71(14) . . . . ?
